Description of directories contained in the zipped file
Atype doping: contains the DFT calculations for the background charge e and h doping.
COHP: contains the COHP calculations.
dos_Atype: contains the DFT density of states calculations for the background charge doped systems.
The directories named after the different elements contain the substitution element calculations. Each substitution element directory contains subdirectories for each site in the P63cm structure that was substituted (apart from elements which purely substituted on the B site, in which case there is no such subdirectory). Additionally, certain substitution elements were tested on the P3c1 symmeties. In these subdirectories, 0step, 1step and 2step are the different calculations as described in the ''Impurity Atom'' Methods section in the manuscript, containing the last relaxation
calculation.